Physicochemical properties of isolated biomolecule clusters

Abstract

An investigation of the physicochemical properties of isolated biomolecule clusters is herein described. Three distinct subprojects examine (a) the role several complex organic ligands may play in the promotion or disruption of guanine quadruplex structure, (b) the solvent clustering behavior of biologically and pharmaceutically relevant ions, and (c) the differential mobility spectrometry behavior of protonated nucleobase tautomers. A joint computational and experimental approach has been taken. Experimental results have been obtained through techniques such as infrared multiple photon dissociation (IRMPD) spectroscopy, differential mobility spectrometry (DMS), and circular dichroism (CD) spectroscopy. Support for these experimental outcomes are provided by computations involving molecular dynamics simulations and high-level quantum mechanical calculations. Ultimately, findings of the research conducted will not only impact drug discovery, but will also provide invaluable information that will aid in the development of a fundamental description of DMS.